Chemoinformaics analysis of TAXUSPINE-F
Molecular Weight | 534.602 | nRot | 4 |
Heavy Atom Molecular Weight | 496.298 | nRig | 23 |
Exact Molecular Weight | 534.247 | nRing | 3 |
Solubility: LogS | -3.975 | nHRing | 0 |
Solubility: LogP | 2.196 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 80.1181 |
nHD | 1 | BPOL | 49.4059 |
QED | 0.325 |
Synth | 5.815 |
Natural Product Likeliness | 2.412 |
NR-PPAR-gamma | 0.097 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.994 |
HIA | 0.806 |
CACO-2 | -5.068 |
MDCK | 0.000138982 |
BBB | 0.273 |
PPB | 0.58263 |
VDSS | 0.837 |
FU | 0.336568 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.316 |
CL | 2.185 |
T12 | 0.096 |
hERG | 0 |
Ames | 0.009 |
ROA | 0.835 |
SkinSen | 0.036 |
Carcinogencity | 0.037 |
EI | 0.033 |
Respiratory | 0.887 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.760957 |